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	hartrees
Energy at 0K	-578.446039
Energy at 298.15K	-578.453793
HF Energy	-578.251652
Nuclear repulsion energy	165.640116

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3191	3191	25.40	56.88	0.58	0.73
2	A'	3171	3171	36.12	96.37	0.74	0.85
3	A'	3140	3140	4.04	118.53	0.43	0.60
4	A'	3089	3089	18.69	216.65	0.02	0.03
5	A'	1545	1545	6.31	2.62	0.71	0.83
6	A'	1531	1531	6.03	24.41	0.75	0.85
7	A'	1456	1456	4.38	2.89	0.57	0.73
8	A'	1323	1323	39.22	7.75	0.74	0.85
9	A'	1212	1212	15.24	1.24	0.68	0.81
10	A'	1106	1106	13.94	5.54	0.52	0.68
11	A'	913	913	10.37	8.55	0.64	0.78
12	A'	636	636	30.50	16.59	0.28	0.43
13	A'	428	428	2.12	1.39	0.18	0.31
14	A'	343	343	1.70	1.12	0.55	0.71
15	A'	279	279	0.16	0.05	0.68	0.81
16	A"	3188	3188	12.17	39.48	0.75	0.86
17	A"	3165	3165	2.43	12.63	0.75	0.86
18	A"	3085	3085	11.67	1.72	0.75	0.86
19	A"	1525	1525	0.57	22.15	0.75	0.86
20	A"	1518	1518	1.62	8.83	0.75	0.86
21	A"	1442	1442	8.32	4.53	0.75	0.86
22	A"	1388	1388	1.83	3.29	0.75	0.86
23	A"	1171	1171	2.63	4.40	0.75	0.86
24	A"	972	972	0.03	2.82	0.75	0.86
25	A"	959	959	1.33	0.17	0.75	0.86
26	A"	327	327	1.83	1.45	0.75	0.86
27	A"	251	251	0.05	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.889	1.024	0.000
C2	0.569	-0.071	0.000
C3	0.569	-0.906	1.269
C4	0.569	-0.906	-1.269
H5	1.418	0.612	0.000
H6	1.467	-1.528	1.293
H7	1.467	-1.528	-1.293
H8	0.562	-0.275	2.157
H9	0.562	-0.275	-2.157
H10	-0.304	-1.559	1.300
H11	-0.304	-1.559	-1.300

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8235	2.7316	2.7316	2.3439	3.7061	3.7061	2.9064	2.9064	2.9498	2.9498
C2	1.8235		1.5192	1.5192	1.0898	2.1449	2.1449	2.1668	2.1668	2.1600	2.1600
C3	2.7316	1.5192		2.5380	2.1533	1.0926	2.7849	1.0892	3.4837	1.0906	2.7907
C4	2.7316	1.5192	2.5380		2.1533	2.7849	1.0926	3.4837	1.0892	2.7907	1.0906
H5	2.3439	1.0898	2.1533	2.1533		2.5008	2.5008	2.4848	2.4848	3.0609	3.0609
H6	3.7061	2.1449	1.0926	2.7849	2.5008		2.5853	1.7707	3.7801	1.7716	3.1400
H7	3.7061	2.1449	2.7849	1.0926	2.5008	2.5853		3.7801	1.7707	3.1400	1.7716
H8	2.9064	2.1668	1.0892	3.4837	2.4848	1.7707	3.7801		4.3142	1.7696	3.7878
H9	2.9064	2.1668	3.4837	1.0892	2.4848	3.7801	1.7707	4.3142		3.7878	1.7696
H10	2.9498	2.1600	1.0906	2.7907	3.0609	1.7716	3.1400	1.7696	3.7878		2.5998
H11	2.9498	2.1600	2.7907	1.0906	3.0609	3.1400	1.7716	3.7878	1.7696	2.5998

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.269	Cl1	C2	C4	109.269
Cl1	C3	H5	55.846	C2	C3	H6	109.327
C2	C3	H8	111.273	C2	C3	H10	110.648
C2	C4	H7	109.327	C2	C4	H9	111.273
C2	C4	H11	110.648	C3	C2	C4	113.301
C3	C2	H5	110.158	C4	C2	H5	110.158
H6	C3	H8	108.499	H6	C3	H10	108.475
H7	C4	H9	108.499	H7	C4	H11	108.475
H8	C3	H10	108.548	H9	C4	H11	108.548

All results from a given calculation for CH₃CHClCH₃ (Propane, 2-chloro-)

using model chemistry: B2PLYP=FULL/6-31G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3CHClCH3 (Propane, 2-chloro-)

using model chemistry: B2PLYP=FULL/6-31G**

States and conformations

All results from a given calculation for CH₃CHClCH₃ (Propane, 2-chloro-)